tungsten(1+) ion cyclopenta-2,4-dien-1-ide tris(methanidylidyneoxidanium)

• ChemBase ID: 151495
• Molecular Formular: C8H5O3W
• Molecular Mass: 332.9635
• Monoisotopic Mass: 332.97480002
• SMILES: [C-]#[O+].[C-]#[O+].[C-]#[O+].C1=C[CH-]C=C1.[W+]
• Canonical SMILES: [CH-]1C=CC=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[W+]
• InChI: InChI=1S/C5H5.3CO.W/c1-2-4-5-3-1;3*1-2;/h1-5H;;;;/q-1;;;;+1
• InChIKey: LEKXUDSSMOSEEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tungsten(1+) ion cyclopenta-2,4-dien-1-ide tris(methanidylidyneoxidanium)
• IUPAC Traditional name: tungsten(1+) ion tris(carbon monoxide) cyclopentadienide
• Synonyms: Tricarbonyl(cyclopentadienyl)hydridotungsten(II); Cyclopentadienyltungsten(II) tricarbonyl hydride; 三羰基(环戊二烯基)氢化钨(II); 环戊基三羰基氢化物钨(II)

Database IDs

• CAS Number: 12128-26-6
• PubChem SID: 24873431; 162245648
• PubChem CID: 71311520

CALCULATED PROPERTIES

• Acid pKa: 16.226988
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.499
• LogD (pH = 7.4): 1.499
• Log P: 2.248
• Molar Refractivity: 21.715 cm^3
• Polarizability: 8.791516 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 168.8 °F; 76 °C

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 3396
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 3
• Risk Statements: 11-14
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H261
• GHS Precautionary statements: P210-P231 + P232-P422
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3396 4.3/PG 3
• Supplemental Hazard Statements: Reacts violently with water.
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H6O3W

DETAILS

Sigma Aldrich - 511234

Packaging
1 g in glass bottle